(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C30H38F3N3O5 — CID 71715082

IUPAC(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCOc1cc([C@@H](C)N(C)C(=O)N2CCN3C(=O)C(CCO)(CCO)C[C@H]3[C@@H]2c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N3O5/c1-19-7-5-6-8-24(19)26-25-18-29(9-13-37,10-14-38)27(39)35(25)11-12-36(26)28(40)34(3)20(2)21-15-22(30(31,32)33)17-23(16-21)41-4/h5-8,15-17,20,25-26,37-38H,9-14,18H2,1-4H3/t20-,25+,26+/m1/s1
InChIKeyCDICHABKEGXWKH-BQQUOAEZSA-N
MW577.64 g/mol
LogP4.54
Rot. Bonds8

About (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 71715082) has the molecular formula C30H38F3N3O5 and a molecular weight of 577.64 g/mol. Its IUPAC name is (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID71715082
Molecular FormulaC30H38F3N3O5
Molecular Weight577.64 g/mol
Exact Mass577.28
IUPAC Name(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCOc1cc([C@@H](C)N(C)C(=O)N2CCN3C(=O)C(CCO)(CCO)C[C@H]3[C@@H]2c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N3O5/c1-19-7-5-6-8-24(19)26-25-18-29(9-13-37,10-14-38)27(39)35(25)11-12-36(26)28(40)34(3)20(2)21-15-22(30(31,32)33)17-23(16-21)41-4/h5-8,15-17,20,25-26,37-38H,9-14,18H2,1-4H3/t20-,25+,26+/m1/s1
InChIKeyCDICHABKEGXWKH-BQQUOAEZSA-N
XLogP4.54
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 71715082) is (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is COc1cc([C@@H](C)N(C)C(=O)N2CCN3C(=O)C(CCO)(CCO)C[C@H]3[C@@H]2c2ccccc2C)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is CDICHABKEGXWKH-BQQUOAEZSA-N. The full InChI is InChI=1S/C30H38F3N3O5/c1-19-7-5-6-8-24(19)26-25-18-29(9-13-37,10-14-38)27(39)35(25)11-12-36(26)28(40)34(3)20(2)21-15-22(30(31,32)33)17-23(16-21)41-4/h5-8,15-17,20,25-26,37-38H,9-14,18H2,1-4H3/t20-,25+,26+/m1/s1.
What are the key properties of (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 577.64 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 71715082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).